methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate

C9H17NO3 — CID 79896619

IUPACmethyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate
SMILESCOC(=O)C=CN(C)CC(C)(C)O
InChIInChI=1S/C9H17NO3/c1-9(2,12)7-10(3)6-5-8(11)13-4/h5-6,12H,7H2,1-4H3
InChIKeyDIKNHLVBQWGMGI-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.38
Rot. Bonds4

About methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate

methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate (PubChem CID 79896619) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate
PubChem CID79896619
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate
SMILESCOC(=O)C=CN(C)CC(C)(C)O
InChIInChI=1S/C9H17NO3/c1-9(2,12)7-10(3)6-5-8(11)13-4/h5-6,12H,7H2,1-4H3
InChIKeyDIKNHLVBQWGMGI-UHFFFAOYSA-N
XLogP0.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate?
The IUPAC name of methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate (CID 79896619) is methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate?
The canonical SMILES for methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate is COC(=O)C=CN(C)CC(C)(C)O.
What is the InChIKey of methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate?
The InChIKey is DIKNHLVBQWGMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-9(2,12)7-10(3)6-5-8(11)13-4/h5-6,12H,7H2,1-4H3.
What are the key properties of methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate?
methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate has a molecular weight of 187.24 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-2-methylpropyl)-methylamino]prop-2-enoate is sourced from PubChem (CID 79896619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).